singly ethyl-bridged bis(p-sulfonatocalix[4]arene) | SBID = 2013 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -8.0
Number of H-Bond Donors: 6.0
Number of H-Bond Acceptors: 32.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C58H42O32S8--------
M / g/mol: 1507.45488
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: singly ethyl-bridged bis(p-sulfonatocalix[4]arene)
  • Preferred Abbreviation: s-sCx4
  • IUPAC Name:
  • CAS:
  • CID: -863
  • InChiKey: XJGGRACHYBHGNX-UHFFFAOYSA-F
  • InChi: InChI=1S/C58H50O32S8/c59-51-27-3-31-15-45(93(71,72)73)19-35(53(31)61)7-39-23-49(97(83,84)85)24-40(8-36-20-46(94(74,75)76)16-32(54(36)62)4-28(51)12-43(11-27)91(65,66)67)57(39)89-1-2-90-58-41-9-37-21-47(95(77,78)79)17-33(55(37)63)5-29-13-44(92(68,69)70)14-30(52(29)60)6-34-18-48(96(80,81)82)22-38(56(34)64)10-42(58)26-50(25-41)98(86,87)88/h11-26,59-64H,1-10H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)/p-8
  • CanoSmiles: Oc1c2Cc3cc(cc(c3OCCOc3c4Cc5cc(cc(c5O)Cc5cc(cc(Cc6c(c(Cc3cc(c4)S(=O)(=O)[O-])cc(c6)S(=O)(=O)[O-])O)c5O)S(=O)(=O)[O-])S(=O)(=O)[O-])Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)[O-])cc(c4)S(=O)(=O)[O-])O)c3O)S(=O)(=O)[O-])S(=O)(=O)[O-]
  • IsoSmiles: OC(C(CC1=C(O)C(C2)=CC(S(=O)([O-])=O)=C1)=CC(S(=O)([O-])=O)=C3)=C3CC4=C(OCCOC5=C(CC6=C(C(CC7=C(O)C(C8)=CC(S(=O)([O-])=O)=C7)=CC(S(=O)([O-])=O)=C6)O)C=C(S(=O)([O-])=O)C=C5CC9=C(O)C8=CC(S(=O)([O-])=O)=C9)C(CC%10=C(O)C2=CC(S(=O)([O-])=O)=C%10)=CC(S(=O)([O-])=O)=C4